REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLDNGEKVF SANCAACHAG GNNAIMPDKT LKKDVLEANS MNTIDAITYQ DATA SEQUENCE VQNGKNAMPA FGGRLVDEDI EDAANYVLSQ SEKGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 2.091 122.491 120.400 0.000 0.000 2.123 2 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 2 D C 1.408 177.713 176.300 0.009 0.000 0.992 2 D CA 1.380 55.383 54.000 0.004 0.000 0.833 2 D CB -0.075 40.730 40.800 0.008 0.000 0.954 2 D HN 0.375 nan 8.370 nan 0.000 0.455 3 L N 0.768 122.001 121.223 0.017 0.000 2.141 3 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 3 L C 1.630 178.508 176.870 0.013 0.000 1.094 3 L CA 1.521 56.388 54.840 0.046 0.000 0.763 3 L CB -0.918 41.168 42.059 0.045 0.000 0.908 3 L HN -0.100 nan 8.230 nan 0.000 0.437 4 D N -1.395 118.998 120.400 -0.013 0.000 2.162 4 D HA -0.149 4.490 4.640 -0.001 0.000 0.203 4 D C 2.040 178.300 176.300 -0.067 0.000 0.967 4 D CA 0.744 54.720 54.000 -0.040 0.000 0.840 4 D CB 0.054 40.841 40.800 -0.022 0.000 0.972 4 D HN 0.345 nan 8.370 nan 0.000 0.482 5 N N -0.220 118.454 118.700 -0.044 0.000 2.216 5 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 5 N C 1.944 177.415 175.510 -0.065 0.000 1.017 5 N CA 1.109 54.133 53.050 -0.043 0.000 0.861 5 N CB 0.009 38.484 38.487 -0.019 0.000 0.986 5 N HN 0.133 nan 8.380 nan 0.000 0.428 6 G N 1.069 109.833 108.800 -0.059 0.000 2.450 6 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 6 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 6 G C 1.324 176.070 174.900 -0.257 0.000 1.130 6 G CA 0.567 45.636 45.100 -0.052 0.000 0.760 6 G HN 0.489 nan 8.290 nan 0.000 0.557 7 E N 0.129 120.022 120.200 -0.511 0.000 2.152 7 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 7 E C 2.282 178.700 176.600 -0.303 0.000 0.983 7 E CA 0.860 56.742 56.400 -0.863 0.000 0.818 7 E CB 0.026 29.279 29.700 -0.744 0.000 0.758 7 E HN 0.145 nan 8.360 nan 0.000 0.467 8 K N 0.197 120.498 120.400 -0.165 0.000 2.057 8 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 8 K C 2.014 178.592 176.600 -0.037 0.000 1.050 8 K CA 0.737 56.982 56.287 -0.070 0.000 0.935 8 K CB -0.588 31.882 32.500 -0.050 0.000 0.715 8 K HN 0.008 nan 8.250 nan 0.000 0.439 9 V N 0.577 120.469 119.914 -0.037 0.000 2.358 9 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 9 V C 1.955 178.043 176.094 -0.011 0.000 1.047 9 V CA 1.598 63.885 62.300 -0.022 0.000 1.035 9 V CB -0.471 31.341 31.823 -0.018 0.000 0.658 9 V HN 0.179 nan 8.190 nan 0.000 0.452 10 F N 0.979 120.859 119.950 -0.116 0.000 2.102 10 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 10 F C 2.628 178.423 175.800 -0.009 0.000 1.105 10 F CA 2.017 59.994 58.000 -0.039 0.000 1.239 10 F CB -0.283 38.727 39.000 0.017 0.000 0.991 10 F HN 0.057 nan 8.300 nan 0.000 0.474 11 S N 0.011 115.781 115.700 0.118 0.000 2.356 11 S HA -0.162 4.307 4.470 -0.001 0.000 0.223 11 S C 2.156 176.740 174.600 -0.027 0.000 1.032 11 S CA 1.181 59.418 58.200 0.062 0.000 1.005 11 S CB -0.728 62.512 63.200 0.067 0.000 0.867 11 S HN 0.498 nan 8.310 nan 0.000 0.449 12 A N 1.123 123.926 122.820 -0.029 0.000 2.123 12 A HA 0.105 4.424 4.320 -0.001 0.000 0.214 12 A C 1.679 179.244 177.584 -0.032 0.000 1.152 12 A CA 0.728 52.752 52.037 -0.023 0.000 0.728 12 A CB -0.104 18.893 19.000 -0.006 0.000 0.814 12 A HN 0.490 nan 8.150 nan 0.000 0.464 13 N N -1.919 116.726 118.700 -0.092 0.000 2.297 13 N HA 0.041 4.780 4.740 -0.001 0.000 0.208 13 N C 0.728 176.141 175.510 -0.163 0.000 1.176 13 N CA 0.867 53.873 53.050 -0.073 0.000 0.882 13 N CB 0.650 39.049 38.487 -0.145 0.000 1.134 13 N HN 0.478 nan 8.380 nan 0.000 0.489 14 C N 0.087 119.154 119.300 -0.389 0.000 3.270 14 C HA 0.419 4.878 4.460 -0.001 0.000 0.369 14 C C 2.587 177.264 174.990 -0.523 0.000 1.326 14 C CA -0.291 58.410 59.018 -0.530 0.000 1.846 14 C CB -0.320 26.797 27.740 -1.038 0.000 2.534 14 C HN 0.356 nan 8.230 nan 0.000 0.649 15 A N 1.446 123.967 122.820 -0.499 0.000 2.070 15 A HA 0.144 4.463 4.320 -0.001 0.000 0.220 15 A C 2.293 179.805 177.584 -0.120 0.000 1.159 15 A CA 1.789 53.692 52.037 -0.223 0.000 0.656 15 A CB -0.633 18.333 19.000 -0.057 0.000 0.800 15 A HN 0.586 nan 8.150 nan 0.000 0.453 16 A N -1.537 121.212 122.820 -0.118 0.000 2.024 16 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 16 A C 1.923 179.436 177.584 -0.119 0.000 1.164 16 A CA 1.888 53.874 52.037 -0.085 0.000 0.643 16 A CB -0.734 18.231 19.000 -0.059 0.000 0.806 16 A HN 0.667 nan 8.150 nan 0.000 0.451 17 C N -3.310 115.876 119.300 -0.191 0.000 3.757 17 C HA 0.334 4.793 4.460 -0.001 0.000 0.358 17 C C 1.129 175.875 174.990 -0.406 0.000 1.484 17 C CA -0.255 58.572 59.018 -0.319 0.000 1.862 17 C CB -0.549 26.922 27.740 -0.448 0.000 2.654 17 C HN 0.675 nan 8.230 nan 0.000 0.699 18 H N 0.568 119.574 119.070 -0.106 0.000 2.767 18 H HA 0.396 4.951 4.556 -0.001 0.000 0.260 18 H C 0.865 176.165 175.328 -0.046 0.000 1.172 18 H CA 0.216 56.215 56.048 -0.081 0.000 1.048 18 H CB 0.014 29.767 29.762 -0.014 0.000 1.697 18 H HN 0.360 nan 8.280 nan 0.000 0.606 19 A N 0.627 123.483 122.820 0.060 0.000 2.584 19 A HA 0.330 4.649 4.320 -0.001 0.000 0.239 19 A C 1.608 179.182 177.584 -0.017 0.000 1.043 19 A CA 1.160 53.261 52.037 0.107 0.000 0.756 19 A CB -0.371 18.666 19.000 0.061 0.000 0.963 19 A HN 0.661 nan 8.150 nan 0.000 0.511 20 G N 1.102 109.883 108.800 -0.031 0.000 2.155 20 G HA2 0.127 4.086 3.960 -0.001 0.000 0.257 20 G HA3 0.127 4.086 3.960 -0.001 0.000 0.257 20 G C 1.678 176.144 174.900 -0.722 0.000 0.983 20 G CA 1.064 46.062 45.100 -0.170 0.000 0.676 20 G HN 2.894 nan 8.290 nan 0.000 0.528 21 G N -0.966 107.074 108.800 -1.267 0.000 2.143 21 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 21 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 21 G C 0.367 174.917 174.900 -0.583 0.000 0.981 21 G CA 1.219 45.328 45.100 -1.652 0.000 0.665 21 G HN 1.926 nan 8.290 nan 0.000 0.528 22 N N -0.873 117.655 118.700 -0.287 0.000 2.514 22 N HA 0.533 5.272 4.740 -0.001 0.000 0.299 22 N C -0.387 175.153 175.510 0.051 0.000 1.292 22 N CA -0.688 52.301 53.050 -0.101 0.000 0.963 22 N CB 0.880 39.316 38.487 -0.085 0.000 1.124 22 N HN 0.035 nan 8.380 nan 0.000 0.580 23 N N -1.246 117.464 118.700 0.016 0.000 2.558 23 N HA 0.221 4.960 4.740 -0.001 0.000 0.285 23 N C -0.586 174.883 175.510 -0.068 0.000 1.112 23 N CA -0.434 52.608 53.050 -0.013 0.000 0.857 23 N CB 1.826 40.347 38.487 0.057 0.000 1.376 23 N HN 0.712 nan 8.380 nan 0.000 0.526 24 A N 3.655 126.402 122.820 -0.121 0.000 2.121 24 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 24 A C 1.592 179.133 177.584 -0.071 0.000 1.154 24 A CA 0.898 52.882 52.037 -0.088 0.000 0.679 24 A CB -0.116 18.825 19.000 -0.099 0.000 0.795 24 A HN 0.720 nan 8.150 nan 0.000 0.458 25 I N -2.062 118.461 120.570 -0.078 0.000 2.947 25 I HA 0.135 4.304 4.170 -0.001 0.000 0.263 25 I C 0.592 176.691 176.117 -0.031 0.000 1.130 25 I CA 0.508 61.776 61.300 -0.054 0.000 1.448 25 I CB 0.113 38.075 38.000 -0.062 0.000 1.222 25 I HN 0.124 nan 8.210 nan 0.000 0.453 26 M N 1.821 121.408 119.600 -0.022 0.000 2.016 26 M HA 0.285 4.764 4.480 -0.001 0.000 0.315 26 M C -2.035 174.267 176.300 0.004 0.000 0.930 26 M CA -1.514 53.784 55.300 -0.003 0.000 0.899 26 M CB 1.471 34.077 32.600 0.011 0.000 1.401 26 M HN -0.225 nan 8.290 nan 0.000 0.386 27 P HA -0.226 nan 4.420 nan 0.000 0.219 27 P C 0.721 178.027 177.300 0.009 0.000 1.144 27 P CA 1.471 64.571 63.100 -0.000 0.000 0.806 27 P CB -0.052 31.646 31.700 -0.004 0.000 0.771 28 D N -1.654 118.755 120.400 0.015 0.000 2.333 28 D HA -0.073 4.566 4.640 -0.001 0.000 0.208 28 D C 0.551 176.869 176.300 0.030 0.000 0.984 28 D CA 0.747 54.759 54.000 0.020 0.000 0.873 28 D CB -0.377 40.433 40.800 0.018 0.000 0.935 28 D HN 0.058 nan 8.370 nan 0.000 0.521 29 K N 2.119 122.544 120.400 0.042 0.000 2.765 29 K HA 0.163 4.482 4.320 -0.001 0.000 0.246 29 K C 0.474 177.124 176.600 0.084 0.000 1.254 29 K CA -0.089 56.236 56.287 0.062 0.000 1.219 29 K CB 0.172 32.717 32.500 0.075 0.000 1.747 29 K HN 0.328 nan 8.250 nan 0.000 0.372 30 T N -2.491 112.095 114.554 0.053 0.000 2.771 30 T HA 0.272 4.621 4.350 -0.001 0.000 0.290 30 T C 0.832 175.541 174.700 0.015 0.000 1.005 30 T CA -0.613 61.509 62.100 0.038 0.000 0.944 30 T CB 0.746 69.612 68.868 -0.002 0.000 1.147 30 T HN 0.028 nan 8.240 nan 0.000 0.534 31 L N 0.070 121.271 121.223 -0.037 0.000 2.741 31 L HA 0.394 4.733 4.340 -0.001 0.000 0.237 31 L C 0.549 177.552 176.870 0.222 0.000 1.178 31 L CA 0.139 55.007 54.840 0.046 0.000 0.973 31 L CB -0.788 41.274 42.059 0.005 0.000 1.255 31 L HN 0.496 nan 8.230 nan 0.000 0.498 32 K N 1.144 121.617 120.400 0.122 0.000 2.270 32 K HA 0.091 4.410 4.320 -0.001 0.000 0.276 32 K C 1.344 178.018 176.600 0.124 0.000 1.023 32 K CA -0.260 56.130 56.287 0.171 0.000 0.955 32 K CB 0.974 33.528 32.500 0.090 0.000 0.975 32 K HN -0.035 nan 8.250 nan 0.000 0.471 33 K N 2.931 123.396 120.400 0.108 0.000 2.049 33 K HA -0.277 4.042 4.320 -0.001 0.000 0.219 33 K C 0.670 177.292 176.600 0.036 0.000 1.056 33 K CA 2.087 58.403 56.287 0.048 0.000 0.946 33 K CB -0.745 31.768 32.500 0.021 0.000 0.723 33 K HN 0.522 nan 8.250 nan 0.000 0.453 34 D N 0.602 121.023 120.400 0.035 0.000 2.178 34 D HA -0.068 4.571 4.640 -0.001 0.000 0.202 34 D C 2.170 178.487 176.300 0.029 0.000 0.974 34 D CA 1.345 55.361 54.000 0.026 0.000 0.841 34 D CB -0.021 40.793 40.800 0.024 0.000 0.953 34 D HN 0.158 nan 8.370 nan 0.000 0.478 35 V N 1.081 121.017 119.914 0.036 0.000 2.488 35 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 35 V C 2.438 178.553 176.094 0.036 0.000 1.046 35 V CA 0.744 63.065 62.300 0.034 0.000 1.053 35 V CB -0.226 31.619 31.823 0.036 0.000 0.679 35 V HN 0.102 nan 8.190 nan 0.000 0.458 36 L N 0.492 121.740 121.223 0.042 0.000 2.046 36 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 36 L C 2.514 179.402 176.870 0.030 0.000 1.077 36 L CA 1.860 56.724 54.840 0.040 0.000 0.747 36 L CB -1.129 40.957 42.059 0.045 0.000 0.896 36 L HN 0.468 nan 8.230 nan 0.000 0.432 37 E N -0.803 119.412 120.200 0.024 0.000 2.072 37 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 37 E C 2.204 178.815 176.600 0.018 0.000 0.985 37 E CA 1.121 57.531 56.400 0.017 0.000 0.801 37 E CB -0.373 29.334 29.700 0.012 0.000 0.750 37 E HN 0.473 nan 8.360 nan 0.000 0.452 38 A N 1.891 124.724 122.820 0.020 0.000 1.978 38 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 38 A C 1.724 179.322 177.584 0.022 0.000 1.170 38 A CA 1.370 53.419 52.037 0.020 0.000 0.636 38 A CB -0.288 18.724 19.000 0.020 0.000 0.810 38 A HN 0.104 nan 8.150 nan 0.000 0.448 39 N N -0.157 118.559 118.700 0.027 0.000 2.268 39 N HA 0.094 4.833 4.740 -0.001 0.000 0.204 39 N C -0.097 175.432 175.510 0.033 0.000 1.124 39 N CA 0.721 53.789 53.050 0.031 0.000 0.838 39 N CB 0.218 38.727 38.487 0.038 0.000 0.994 39 N HN 0.264 nan 8.380 nan 0.000 0.489 40 S N 0.359 116.075 115.700 0.027 0.000 3.614 40 S HA -0.153 4.316 4.470 -0.001 0.000 0.360 40 S C 0.617 175.237 174.600 0.033 0.000 1.023 40 S CA 0.509 58.725 58.200 0.026 0.000 1.114 40 S CB -0.902 62.312 63.200 0.023 0.000 0.907 40 S HN 0.363 nan 8.310 nan 0.000 0.470 41 M N 0.914 120.535 119.600 0.035 0.000 2.685 41 M HA 0.178 4.657 4.480 -0.001 0.000 0.355 41 M C 0.788 177.108 176.300 0.033 0.000 1.197 41 M CA 0.047 55.373 55.300 0.042 0.000 0.947 41 M CB -0.226 32.403 32.600 0.048 0.000 1.346 41 M HN 0.496 nan 8.290 nan 0.000 0.516 42 N N 0.415 119.129 118.700 0.023 0.000 2.380 42 N HA 0.070 4.809 4.740 -0.001 0.000 0.255 42 N C -0.167 175.347 175.510 0.007 0.000 1.158 42 N CA -0.091 52.966 53.050 0.012 0.000 0.878 42 N CB 0.007 38.498 38.487 0.007 0.000 1.138 42 N HN 0.197 nan 8.380 nan 0.000 0.509 43 T N -3.632 110.931 114.554 0.015 0.000 2.916 43 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 43 T C 1.224 175.937 174.700 0.021 0.000 1.055 43 T CA -0.854 61.253 62.100 0.012 0.000 1.009 43 T CB 1.095 69.971 68.868 0.013 0.000 1.118 43 T HN -0.094 nan 8.240 nan 0.000 0.497 44 I N 0.413 120.993 120.570 0.017 0.000 2.226 44 I HA -0.088 4.081 4.170 -0.001 0.000 0.245 44 I C 2.312 178.455 176.117 0.044 0.000 1.100 44 I CA 1.397 62.713 61.300 0.026 0.000 1.374 44 I CB -0.231 37.780 38.000 0.019 0.000 1.057 44 I HN 0.740 nan 8.210 nan 0.000 0.413 45 D N 0.817 121.242 120.400 0.042 0.000 2.117 45 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 45 D C 2.213 178.568 176.300 0.092 0.000 0.982 45 D CA 1.479 55.514 54.000 0.057 0.000 0.828 45 D CB 0.032 40.850 40.800 0.030 0.000 0.967 45 D HN 0.283 nan 8.370 nan 0.000 0.464 46 A N 0.223 123.089 122.820 0.076 0.000 1.902 46 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 46 A C 2.452 180.116 177.584 0.134 0.000 1.181 46 A CA 1.119 53.220 52.037 0.106 0.000 0.623 46 A CB -0.700 18.342 19.000 0.070 0.000 0.818 46 A HN 0.327 nan 8.150 nan 0.000 0.443 47 I N 0.166 120.792 120.570 0.093 0.000 2.286 47 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 47 I C 2.870 179.041 176.117 0.090 0.000 1.104 47 I CA 1.753 63.103 61.300 0.083 0.000 1.397 47 I CB -0.675 37.361 38.000 0.059 0.000 1.072 47 I HN 0.547 nan 8.210 nan 0.000 0.417 48 T N -1.238 113.373 114.554 0.096 0.000 2.788 48 T HA -0.289 4.060 4.350 -0.001 0.000 0.268 48 T C 1.926 176.700 174.700 0.124 0.000 1.044 48 T CA 1.266 63.422 62.100 0.093 0.000 1.139 48 T CB -0.800 68.120 68.868 0.087 0.000 0.867 48 T HN 0.385 nan 8.240 nan 0.000 0.454 49 Y N 2.016 122.343 120.300 0.045 0.000 2.200 49 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 49 Y C 2.813 178.751 175.900 0.064 0.000 1.137 49 Y CA 1.658 59.788 58.100 0.049 0.000 1.163 49 Y CB -0.665 37.818 38.460 0.039 0.000 0.988 49 Y HN 0.326 nan 8.280 nan 0.000 0.518 50 Q N -0.393 119.412 119.800 0.010 0.000 2.124 50 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 50 Q C 2.031 178.019 176.000 -0.020 0.000 0.977 50 Q CA 2.330 58.107 55.803 -0.043 0.000 0.850 50 Q CB -0.359 28.418 28.738 0.065 0.000 0.901 50 Q HN 0.390 nan 8.270 nan 0.000 0.429 51 V N 0.654 120.587 119.914 0.032 0.000 2.358 51 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 51 V C 2.323 178.499 176.094 0.138 0.000 1.047 51 V CA 2.085 64.443 62.300 0.096 0.000 1.035 51 V CB -0.586 31.247 31.823 0.017 0.000 0.658 51 V HN 0.460 nan 8.190 nan 0.000 0.452 52 Q N -0.390 119.422 119.800 0.021 0.000 2.084 52 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 52 Q C 2.101 178.053 176.000 -0.080 0.000 0.978 52 Q CA 1.540 57.345 55.803 0.003 0.000 0.844 52 Q CB -0.167 28.565 28.738 -0.011 0.000 0.898 52 Q HN 0.636 nan 8.270 nan 0.000 0.426 53 N N -0.780 117.760 118.700 -0.267 0.000 2.392 53 N HA 0.025 4.765 4.740 -0.001 0.000 0.177 53 N C 0.331 175.740 175.510 -0.167 0.000 1.066 53 N CA 0.528 53.397 53.050 -0.302 0.000 0.895 53 N CB 0.727 38.806 38.487 -0.680 0.000 0.988 53 N HN 0.213 nan 8.380 nan 0.000 0.457 54 G N 1.665 110.412 108.800 -0.088 0.000 2.855 54 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.352 54 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.352 54 G C -0.650 174.231 174.900 -0.032 0.000 1.415 54 G CA -0.207 44.879 45.100 -0.024 0.000 0.871 54 G HN 0.398 nan 8.290 nan 0.000 0.543 55 K N 0.359 120.761 120.400 0.003 0.000 2.592 55 K HA 0.436 4.755 4.320 -0.001 0.000 0.265 55 K C 0.466 177.077 176.600 0.017 0.000 1.006 55 K CA 0.408 56.704 56.287 0.014 0.000 0.907 55 K CB 0.682 33.204 32.500 0.037 0.000 1.309 55 K HN 1.414 nan 8.250 nan 0.000 0.452 56 N N 2.227 120.931 118.700 0.008 0.000 1.347 56 N HA -0.368 4.371 4.740 -0.001 0.000 0.141 56 N C 0.668 176.174 175.510 -0.007 0.000 0.677 56 N CA 2.987 56.039 53.050 0.003 0.000 1.016 56 N CB -1.322 37.173 38.487 0.012 0.000 1.268 56 N HN 0.692 nan 8.380 nan 0.000 0.487 57 A N 0.075 122.893 122.820 -0.005 0.000 2.206 57 A HA 0.160 4.479 4.320 -0.001 0.000 0.211 57 A C 1.264 178.839 177.584 -0.015 0.000 1.158 57 A CA 1.014 53.041 52.037 -0.017 0.000 0.761 57 A CB -0.413 18.575 19.000 -0.020 0.000 0.801 57 A HN 0.537 nan 8.150 nan 0.000 0.473 58 M N 1.982 121.590 119.600 0.012 0.000 2.146 58 M HA 0.337 4.816 4.480 -0.001 0.000 0.357 58 M C -2.519 173.783 176.300 0.003 0.000 1.261 58 M CA -2.378 52.951 55.300 0.048 0.000 1.106 58 M CB 1.271 33.943 32.600 0.120 0.000 1.612 58 M HN -0.072 nan 8.290 nan 0.000 0.470 59 P HA 0.198 nan 4.420 nan 0.000 0.272 59 P C -1.381 175.743 177.300 -0.294 0.000 1.230 59 P CA -0.354 62.590 63.100 -0.260 0.000 0.788 59 P CB 0.464 31.870 31.700 -0.490 0.000 0.949 60 A N 1.309 123.951 122.820 -0.295 0.000 2.331 60 A HA 0.469 4.788 4.320 -0.001 0.000 0.283 60 A C -0.122 177.274 177.584 -0.313 0.000 1.142 60 A CA -0.308 51.627 52.037 -0.169 0.000 0.812 60 A CB -0.445 18.483 19.000 -0.120 0.000 1.074 60 A HN 0.464 nan 8.150 nan 0.000 0.497 61 F N 1.397 121.325 119.950 -0.037 0.000 2.706 61 F HA 0.223 4.749 4.527 -0.001 0.000 0.313 61 F C 2.111 177.901 175.800 -0.017 0.000 1.096 61 F CA 0.372 58.359 58.000 -0.021 0.000 1.219 61 F CB 0.234 39.228 39.000 -0.011 0.000 1.051 61 F HN 0.703 nan 8.300 nan 0.000 0.568 62 G N 0.734 109.601 108.800 0.112 0.000 2.476 62 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 62 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 62 G C 2.020 176.951 174.900 0.053 0.000 1.164 62 G CA 1.147 46.289 45.100 0.070 0.000 0.768 62 G HN 0.471 nan 8.290 nan 0.000 0.560 63 G N 0.812 109.626 108.800 0.023 0.000 2.421 63 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 63 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 63 G C 2.008 176.926 174.900 0.030 0.000 1.171 63 G CA 1.081 46.189 45.100 0.014 0.000 0.775 63 G HN 0.524 nan 8.290 nan 0.000 0.543 64 R N -1.005 119.522 120.500 0.044 0.000 2.100 64 R HA 0.245 4.584 4.340 -0.001 0.000 0.220 64 R C 0.119 176.475 176.300 0.093 0.000 1.091 64 R CA 0.025 56.164 56.100 0.065 0.000 0.986 64 R CB -0.357 29.983 30.300 0.067 0.000 0.888 64 R HN 0.207 nan 8.270 nan 0.000 0.444 65 L N 0.994 122.297 121.223 0.133 0.000 2.312 65 L HA 0.254 4.593 4.340 -0.001 0.000 0.281 65 L C -0.153 176.758 176.870 0.068 0.000 1.070 65 L CA -0.742 54.159 54.840 0.100 0.000 0.805 65 L CB 1.679 43.800 42.059 0.104 0.000 1.174 65 L HN -0.140 nan 8.230 nan 0.000 0.434 66 V N 3.631 123.574 119.914 0.047 0.000 2.811 66 V HA 0.009 4.128 4.120 -0.001 0.000 0.302 66 V C 1.352 177.468 176.094 0.037 0.000 1.063 66 V CA 0.043 62.365 62.300 0.037 0.000 1.088 66 V CB 1.137 32.977 31.823 0.028 0.000 0.982 66 V HN 0.847 nan 8.190 nan 0.000 0.485 67 D N 2.559 122.981 120.400 0.037 0.000 2.191 67 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 67 D C 1.919 178.237 176.300 0.031 0.000 1.003 67 D CA 2.080 56.102 54.000 0.037 0.000 0.867 67 D CB 0.198 41.020 40.800 0.035 0.000 0.926 67 D HN 0.852 nan 8.370 nan 0.000 0.450 68 E N 0.057 120.272 120.200 0.026 0.000 2.072 68 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 68 E C 1.299 177.911 176.600 0.020 0.000 0.985 68 E CA 0.989 57.402 56.400 0.021 0.000 0.801 68 E CB 0.113 29.823 29.700 0.017 0.000 0.750 68 E HN 0.200 nan 8.360 nan 0.000 0.452 69 D N 0.758 121.169 120.400 0.018 0.000 2.144 69 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 69 D C 2.105 178.411 176.300 0.011 0.000 0.978 69 D CA 0.773 54.781 54.000 0.012 0.000 0.833 69 D CB -0.211 40.595 40.800 0.010 0.000 0.961 69 D HN 0.310 nan 8.370 nan 0.000 0.470 70 I N 0.734 121.314 120.570 0.016 0.000 2.226 70 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 70 I C 2.412 178.546 176.117 0.028 0.000 1.100 70 I CA 1.100 62.407 61.300 0.013 0.000 1.374 70 I CB -0.109 37.910 38.000 0.032 0.000 1.057 70 I HN -0.021 nan 8.210 nan 0.000 0.413 71 E N 1.024 121.243 120.200 0.032 0.000 2.028 71 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 71 E C 1.739 178.362 176.600 0.038 0.000 0.988 71 E CA 1.581 58.002 56.400 0.035 0.000 0.799 71 E CB 0.117 29.835 29.700 0.030 0.000 0.755 71 E HN 0.348 nan 8.360 nan 0.000 0.447 72 D N 0.038 120.458 120.400 0.034 0.000 2.123 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 72 D C 1.764 178.110 176.300 0.076 0.000 0.992 72 D CA 1.364 55.389 54.000 0.041 0.000 0.833 72 D CB -0.376 40.438 40.800 0.023 0.000 0.954 72 D HN 0.298 nan 8.370 nan 0.000 0.455 73 A N 1.008 123.875 122.820 0.078 0.000 1.898 73 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 73 A C 2.330 180.011 177.584 0.163 0.000 1.181 73 A CA 2.138 54.264 52.037 0.148 0.000 0.620 73 A CB -0.726 18.335 19.000 0.101 0.000 0.819 73 A HN 0.231 nan 8.150 nan 0.000 0.442 74 A N 0.204 123.079 122.820 0.092 0.000 1.908 74 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 74 A C 2.018 179.626 177.584 0.041 0.000 1.181 74 A CA 1.762 53.839 52.037 0.068 0.000 0.627 74 A CB -0.651 18.379 19.000 0.049 0.000 0.818 74 A HN 0.574 nan 8.150 nan 0.000 0.445 75 N N -1.706 117.018 118.700 0.039 0.000 2.188 75 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 75 N C 1.656 177.150 175.510 -0.026 0.000 1.018 75 N CA 1.580 54.631 53.050 0.002 0.000 0.858 75 N CB -0.408 38.086 38.487 0.011 0.000 0.989 75 N HN 0.638 nan 8.380 nan 0.000 0.426 76 Y N 2.280 122.522 120.300 -0.096 0.000 2.128 76 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 76 Y C 2.309 178.036 175.900 -0.289 0.000 1.154 76 Y CA 1.202 59.195 58.100 -0.177 0.000 1.149 76 Y CB -0.563 37.815 38.460 -0.138 0.000 0.976 76 Y HN -0.226 nan 8.280 nan 0.000 0.505 77 V N -0.204 119.561 119.914 -0.249 0.000 2.332 77 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 77 V C 2.374 178.269 176.094 -0.332 0.000 1.055 77 V CA 1.653 63.789 62.300 -0.273 0.000 1.038 77 V CB -0.830 31.032 31.823 0.064 0.000 0.651 77 V HN 0.349 nan 8.190 nan 0.000 0.450 78 L N 0.674 121.764 121.223 -0.222 0.000 2.056 78 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 78 L C 2.735 179.429 176.870 -0.294 0.000 1.078 78 L CA 2.382 57.108 54.840 -0.191 0.000 0.749 78 L CB -1.222 40.774 42.059 -0.106 0.000 0.901 78 L HN 0.543 nan 8.230 nan 0.000 0.433 79 S N -1.687 113.802 115.700 -0.353 0.000 2.368 79 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 79 S C 1.819 176.086 174.600 -0.556 0.000 1.029 79 S CA 0.583 58.563 58.200 -0.368 0.000 0.988 79 S CB -0.426 62.595 63.200 -0.298 0.000 0.838 79 S HN 0.400 nan 8.310 nan 0.000 0.462 80 Q N 1.405 120.643 119.800 -0.936 0.000 2.084 80 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 80 Q C 2.561 177.807 176.000 -1.258 0.000 0.978 80 Q CA 1.588 56.575 55.803 -1.359 0.000 0.844 80 Q CB -0.885 26.332 28.738 -2.534 0.000 0.898 80 Q HN 0.653 nan 8.270 nan 0.000 0.426 81 S N 1.177 116.310 115.700 -0.946 0.000 2.370 81 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 81 S C 1.800 176.241 174.600 -0.264 0.000 1.033 81 S CA 1.673 59.620 58.200 -0.421 0.000 1.011 81 S CB -0.125 63.002 63.200 -0.121 0.000 0.852 81 S HN 0.565 nan 8.310 nan 0.000 0.457 82 E N 0.015 120.052 120.200 -0.272 0.000 2.274 82 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 82 E C 1.510 178.005 176.600 -0.175 0.000 0.996 82 E CA 0.787 57.082 56.400 -0.175 0.000 0.840 82 E CB -0.179 29.432 29.700 -0.149 0.000 0.772 82 E HN 0.502 nan 8.360 nan 0.000 0.491 83 K N -0.190 120.058 120.400 -0.254 0.000 2.404 83 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 83 K C 0.964 177.475 176.600 -0.149 0.000 1.023 83 K CA 0.437 56.606 56.287 -0.196 0.000 1.094 83 K CB 0.736 33.095 32.500 -0.235 0.000 0.841 83 K HN 0.317 nan 8.250 nan 0.000 0.523 84 G N 0.448 109.160 108.800 -0.148 0.000 2.176 84 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 84 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 84 G C -0.287 174.692 174.900 0.132 0.000 0.979 84 G CA -0.137 44.959 45.100 -0.007 0.000 0.641 84 G HN 0.324 nan 8.290 nan 0.000 0.530 85 W N 0.000 121.244 121.300 -0.093 0.000 2.388 85 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 85 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 85 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 85 W HN 0.000 nan 8.180 nan 0.000 0.535